2-cyclopropyl-4-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 734529
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H21N5O/c1-13-16(12-20-17(21-13)14-2-3-14)18(24)23-10-8-22(9-11-23)15-4-6-19-7-5-15/h4-7,12,14H,2-3,8-11H2,1H3
• InChIKey: UMMASZMSHOQDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29862484
• LogD (pH = 7.4): 0.45616028
• Log P: 1.3093331
• 摩尔折射率: 92.6009 cm^3
• 极化性: 34.33538 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3